CID 393733

Nsc696252

Structural Information

Molecular Formula

C₁₆H₁₄N₂O₄

SMILES

COC1=CC=C(C=C1)C(=O)C#CC2=CN=C(N=C2OC)OC

InChI

InChI=1S/C16H14N2O4/c1-20-13-7-4-11(5-8-13)14(19)9-6-12-10-17-16(22-3)18-15(12)21-2/h4-5,7-8,10H,1-3H3

InChIKey

RQXYHLSYVWOTKE-UHFFFAOYSA-N

Compound name

3-(2,4-dimethoxypyrimidin-5-yl)-1-(4-methoxyphenyl)prop-2-yn-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 298.09537 Da
Monoisotopic Mass: 2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	299.102646	165.6
[M+Na]+	321.084588	175.7
[M-H]-	297.088094	167.0
[M+NH4]+	316.129193	176.0
[M+K]+	337.058528	171.4
[M+H-H2O]+	281.092630	149.9
[M+HCOO]-	343.093571	180.6
[M+CH3COO]-	357.109221	208.0
[M+Na-2H]-	319.070036	168.0
[M]+	298.09482142	164.4
[M]-	298.09591858	164.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.